EcoDrugPlus


Keyword(s):	Smoke compounds
Molecule Category	Free-form
UNII	921VK962LT
EPA CompTox	DTXSID00897139

Keyword(s):

Smoke compounds

Molecule Category

Free-form

UNII

921VK962LT

EPA CompTox

DTXSID00897139


InChI Key	FRJHUNPWTKLYGL-UHFFFAOYSA-N
Smiles	CN(N=O)C(CCC=O)C1=CC=CN=C1
InChI	InChI=1/C10H13N3O2/c1-13(12-15)10(5-3-7-14)9-4-2-6-11-8-9/h2,4,6-8,10H,3,5H2,1H3

InChI Key

FRJHUNPWTKLYGL-UHFFFAOYSA-N

Smiles

CN(N=O)C(CCC=O)C1=CC=CN=C1

InChI

InChI=1/C10H13N3O2/c1-13(12-15)10(5-3-7-14)9-4-2-6-11-8-9/h2,4,6-8,10H,3,5H2,1H3

Property Name	Value
Molecular Formula	C10H13N3O2
Molecular Weight	207.1
AlogP	1.72
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	62.63
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H13N3O2

Molecular Weight

207.1

AlogP

1.72

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

62.63

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	64091-90-3
NORMAN SUSDAT
FDA SRS	921VK962LT

Resources

Reference

CAS NUMBER

64091-90-3

NORMAN SUSDAT

FDA SRS

921VK962LT

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

4-(METHYLNITROSAMINO)-4-(3-PYRIDYL)BUTANAL

Structure

Physicochemical Descriptors

Cross References